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	hartrees
Energy at 0K	-710.502986
Energy at 298.15K
HF Energy	-710.502986
Nuclear repulsion energy	518.459091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	2022	1833	223.69	35.72	0.24	0.39
2	A'	1550	1405	296.25	1.89	0.18	0.31
3	A'	1484	1345	217.93	1.95	0.12	0.22
4	A'	1384	1254	185.40	1.42	0.54	0.71
5	A'	1336	1211	236.37	0.61	0.40	0.57
6	A'	1148	1041	340.84	0.62	0.58	0.73
7	A'	848	769	20.29	7.47	0.02	0.04
8	A'	725	657	18.68	2.03	0.25	0.40
9	A'	664	602	1.05	0.98	0.70	0.83
10	A'	566	513	4.14	0.55	0.58	0.73
11	A'	406	368	0.13	1.59	0.73	0.84
12	A'	394	357	1.86	2.59	0.27	0.43
13	A'	281	255	1.49	0.03	0.18	0.30
14	A'	187	170	1.69	0.09	0.46	0.63
15	A"	1346	1220	342.59	2.84	0.75	0.86
16	A"	780	707	5.64	8.39	0.75	0.86
17	A"	647	587	0.39	2.75	0.75	0.86
18	A"	520	472	4.44	0.32	0.75	0.86
19	A"	278	252	1.21	0.32	0.75	0.86
20	A"	146	132	0.42	0.46	0.75	0.86
21	A"	47	42	0.01	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.408	0.000
C2	-0.497	0.189	0.000
C3	0.279	-1.095	0.000
F4	-0.778	2.447	0.000
F5	1.219	1.728	0.000
F6	-1.800	0.002	0.000
F7	1.568	-0.888	0.000
F8	-0.024	-1.811	1.057
F9	-0.024	-1.811	-1.057

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3074	2.5213	1.2846	1.2829	2.2660	2.7934	3.3883	3.3883
C2	1.3074		1.5002	2.2756	2.3046	1.3171	2.3289	2.3115	2.3115
C3	2.5213	1.5002		3.6968	2.9757	2.3507	1.3064	1.3120	1.3120
F4	1.2846	2.2756	3.6968		2.1228	2.6504	4.0778	4.4522	4.4522
F5	1.2829	2.3046	2.9757	2.1228		3.4779	2.6389	3.8971	3.8971
F6	2.2660	1.3171	2.3507	2.6504	3.4779		3.4842	2.7499	2.7499
F7	2.7934	2.3289	1.3064	4.0778	2.6389	3.4842		2.1224	2.1224
F8	3.3883	2.3115	1.3120	4.4522	3.8971	2.7499	2.1224		2.1141
F9	3.3883	2.3115	1.3120	4.4522	3.8971	2.7499	2.1224	2.1141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.664	C1	C2	F6	119.396
C2	C1	F4	122.788	C2	C1	F5	125.670
C2	C3	F7	111.970	C2	C3	F8	110.380
C2	C3	F9	110.380	C3	C2	F6	112.940
F4	C1	F5	111.543	F7	C3	F8	108.306
F7	C3	F9	108.306	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HF/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.509
2	C	0.103
3	C	0.714
4	F	-0.204
5	F	-0.201
6	F	-0.241
7	F	-0.226
8	F	-0.227
9	F	-0.227

	x	y	z	Total
	0.290	1.066	0.000	1.104
CHELPG
AIM
ESP

	x	y	z
x	5.008	0.419	0.000
y	0.419	6.546	0.000
z	0.000	0.000	4.053

<r²>	287.997
(<r²>)^1/2	16.970

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)